ID: ALA4547822

Max Phase: Preclinical

Molecular Formula: C29H35F3N4O11

Molecular Weight: 558.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC(=O)O)cc(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C27H34N4O9.C2HF3O2/c1-3-5-6-8-20(23(4-2)31(39)16-32)25(35)28-15-29-26(36)22-10-7-9-21(30-22)17-11-18(27(37)38)13-19(12-17)40-14-24(33)34;3-2(4,5)1(6)7/h7,9-13,16,20,23,39H,3-6,8,14-15H2,1-2H3,(H,28,35)(H,29,36)(H,33,34)(H,37,38);(H,6,7)/t20-,23-;/m1./s1

Standard InChI Key:  XVTGILJSRKUSHT-KFWGXXPESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 558.59

Molecular Weight (Monoisotopic): 558.2326

AlogP: 2.54

#Rotatable Bonds: 17

Polar Surface Area: 195.46

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.94

CX Basic pKa: 2.14

CX LogP: 2.57

CX LogD: -4.12

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.06

Np Likeness Score: -0.29

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data